mod_ResidenceTime.f90 File Reference

Data Types
type	mod_residencetime::residence_time
	Arrays for 1, 2 and 3 dimensional residence time and radial distribution function with sdamm. More...

Modules
module	mod_residencetime
	residence time and rdf statistics

Functions/Subroutines
subroutine	mod_residencetime::init_resid_time (this, fixe_bin_size, enum_str, format_resid3d, b_pair, nb_type)
	Initialize the instance.
subroutine	mod_residencetime::delete_resid_time (this)
	Delete arrays.
subroutine	mod_residencetime::copy_resid_time (this, new_rt, new_enum_rt)
	Not a real copy, data are modified when we want to create a 2D or a 1D form a 3D reisdence_time.
subroutine	mod_residencetime::set_array_rt (this, geom_resid, nb_xcell, nb_ycell, nb_zcell, xcell, ycell, zcell)
	Set grid parameters.
subroutine	mod_residencetime::set_array_rt_sdamm (this, geom_resid, nb_type, nb_xcell, nb_ycell, nb_zcell, xcell, ycell, zcell)
	Similar to set_array_rt but only for sdamm.
subroutine	mod_residencetime::apply_shift_to_rt (this, shift_x, shift_y, shift_z)
	Shift the origin of the residence_time grid.
subroutine	mod_residencetime::update_residence_time (this, pos_prot, dist, dtnow)
	Update residence_time.
subroutine	mod_residencetime::update_rdf (this, dist, type1, type2)
	Update the radial distribution function.
recursive integer function	mod_residencetime::print_residence_time (this, geom_resid, nrun)
	Print final residence_time.
subroutine	mod_residencetime::print_rdf (this, tab_protein, geom_resid, n_rdfs)
	Normalize and print radial distribution functions in RDF.log.
subroutine	mod_residencetime::write_resid_3d (this, shift_center)
	Write the 3d reisdence time grid to UHBD format.

Variables
integer, parameter	mod_residencetime::rt_off = 1
integer, parameter	mod_residencetime::rt_distance = 2
integer, parameter	mod_residencetime::rt_plan = 3
integer, parameter	mod_residencetime::rt_resid3d = 4

Detailed Description

Version

{version 7.2.3 (2019)}

Copyright (c) 2009, 2010, 2015, 2016, 2019 Heidelberg Institute of Theoretical Studies (HITS, www.h-its.org) Schloss-Wolfsbrunnenweg 35 69118 Heidelberg, Germany

Please send your contact address to get information on updates and new features to "mcmsoft@h-its.org". Questions will be answered as soon as possible.

References: see also http://mcm.h-its.org/sda7/do:c/doc_sda7/references.html:

Brownian dynamics simulation of protein-protein diffusional encounter. (1998) Methods, 14, 329-341.

SDA 7: A modular and parallel implementation of the simulation of diffusional association software. Journal of computational chemistry 36.21 (2015): 1631-1645.

Authors: M.Martinez, A.Muñiz-Chicharro, R.Beccaria N.J.Bruce, J.Romanowska, D.B.Kokh, P.Mereghetti, X. Yu, M. Ozboyaci, M. Reinhardt, P. Friedrich, R.R.Gabdoulline, S.Richter and R.C.Wade

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Version

{version 7.2.3 (2019)}

Copyright (c) 2009, 2010, 2015, 2016, 2019 Heidelberg Institute of Theoretical Studies (HITS, www.h-its.org) Schloss-Wolfsbrunnenweg 35 69118 Heidelberg, Germany

Please send your contact address to get information on updates and new features to "mcmsoft@h-its.org". Questions will be answered as soon as possible.

References: see also http://mcm.h-its.org/sda7/do:c/doc_sda7/references.html:

Brownian dynamics simulation of protein-protein diffusional encounter. (1998) Methods, 14, 329-341.

SDA 7: A modular and parallel implementation of the simulation of diffusional association software. Journal of computational chemistry 36.21 (2015): 1631-1645.

Authors: M.Martinez, N.J.Bruce, J.Romanowska, D.B.Kokh, P.Mereghetti, X. Yu, M. Ozboyaci, M. Reinhardt, P. Friedrich, R.R.Gabdoulline, S.Richter and R.C.Wade

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Compute, store and print all residence time and the radial distribution function with sdamm